(4R,5R,6S)-5-acetyl-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one

C11H11F3N2O3S — CID 7125696

IUPAC(4R,5R,6S)-5-acetyl-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCC(=O)[C@@H]1[C@@H](c2cccs2)NC(=O)N[C@]1(O)C(F)(F)F
InChIInChI=1S/C11H11F3N2O3S/c1-5(17)7-8(6-3-2-4-20-6)15-9(18)16-10(7,19)11(12,13)14/h2-4,7-8,19H,1H3,(H2,15,16,18)/t7-,8-,10-/m1/s1
InChIKeyODZKPFXBDSJFNH-NQMVMOMDSA-N
MW308.28 g/mol
LogP1.56
Rot. Bonds2

About (4R,5R,6S)-5-acetyl-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one

(4R,5R,6S)-5-acetyl-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 7125696) has the molecular formula C11H11F3N2O3S and a molecular weight of 308.28 g/mol. Its IUPAC name is (4R,5R,6S)-5-acetyl-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4R,5R,6S)-5-acetyl-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID7125696
Molecular FormulaC11H11F3N2O3S
Molecular Weight308.28 g/mol
Exact Mass308.04
IUPAC Name(4R,5R,6S)-5-acetyl-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCC(=O)[C@@H]1[C@@H](c2cccs2)NC(=O)N[C@]1(O)C(F)(F)F
InChIInChI=1S/C11H11F3N2O3S/c1-5(17)7-8(6-3-2-4-20-6)15-9(18)16-10(7,19)11(12,13)14/h2-4,7-8,19H,1H3,(H2,15,16,18)/t7-,8-,10-/m1/s1
InChIKeyODZKPFXBDSJFNH-NQMVMOMDSA-N
XLogP1.56
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (4R,5R,6S)-5-acetyl-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one with MolForge

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Related Compounds

ethyl (4R,5R,6R)-4-hydroxy-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7112549
4-hydroxy-5-(4-methylbenzoyl)-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 660497
(4S,5S,6R)-5-(4-chlorobenzoyl)-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6589708
(4R,5S,6S)-5-acetyl-6-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7067683
(4S,5S,6S)-5-acetyl-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7117113
(4R,5R,6S)-5-acetyl-6-(4-chlorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7013252
4-[(4R,5S,6R)-5-acetyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate
CID 6923246
(4S,5R,6S)-5-acetyl-4-hydroxy-6-naphthalen-1-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6554368
(4R,5R,6R)-5-acetyl-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51403262
ethyl (4S,5R,6R)-4-hydroxy-2-sulfanylidene-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 1424989
(4R,5R,6R)-4-hydroxy-6-(4-methylphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 35043792
(4R,5S,6R)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
CID 40807304

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6S)-5-acetyl-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4R,5R,6S)-5-acetyl-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 7125696) is (4R,5R,6S)-5-acetyl-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4R,5R,6S)-5-acetyl-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4R,5R,6S)-5-acetyl-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one is CC(=O)[C@@H]1[C@@H](c2cccs2)NC(=O)N[C@]1(O)C(F)(F)F.
What is the InChIKey of (4R,5R,6S)-5-acetyl-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is ODZKPFXBDSJFNH-NQMVMOMDSA-N. The full InChI is InChI=1S/C11H11F3N2O3S/c1-5(17)7-8(6-3-2-4-20-6)15-9(18)16-10(7,19)11(12,13)14/h2-4,7-8,19H,1H3,(H2,15,16,18)/t7-,8-,10-/m1/s1.
What are the key properties of (4R,5R,6S)-5-acetyl-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4R,5R,6S)-5-acetyl-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 308.28 g/mol, XLogP of 1.56, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6S)-5-acetyl-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 7125696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).